Dy4Se3(O5F3)2
Alexandria ALEXAlex-ID: agm008699403 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C6D10_0_spg15
Dy2Se3O10 DyF3
2024-12-19 11:48:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008699403).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm008699403
data_agm008699403
_cell_length_a 11.54979
_cell_length_b 11.54979
_cell_length_c 8.12906
_cell_angle_alpha 81.03190
_cell_angle_beta 98.96810
_cell_angle_gamma 145.07094
_cell_volume 612.53788
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Dy1 Dy 0.72325 0.15218 0.83164 1.00000
Dy2 Dy 0.71816 0.45467 0.03156 1.00000
Dy3 Dy 0.28184 0.54533 0.96844 1.00000
Dy4 Dy 0.84782 0.27675 0.33164 1.00000
Dy5 Dy 0.45467 0.71816 0.46844 1.00000
Dy6 Dy 0.27675 0.84782 0.16836 1.00000
Dy7 Dy 0.15218 0.72325 0.66836 1.00000
Dy8 Dy 0.54533 0.28184 0.53156 1.00000
Se1 Se 0.82848 0.01754 0.13625 1.00000
Se2 Se 0.60703 0.60703 0.75000 1.00000
Se3 Se 0.01754 0.82848 0.36375 1.00000
Se4 Se 0.98246 0.17152 0.63625 1.00000
Se5 Se 0.17152 0.98246 0.86375 1.00000
Se6 Se 0.39297 0.39297 0.25000 1.00000
O1 O 0.53659 0.40982 0.74296 1.00000
O2 O 0.29225 0.24916 0.42662 1.00000
O3 O 0.26313 0.97107 0.39163 1.00000
O4 O 0.46341 0.59018 0.25704 1.00000
O5 O 0.63246 0.89568 0.98474 1.00000
O6 O 0.36754 0.10432 0.01526 1.00000
O7 O 0.10432 0.36754 0.48474 1.00000
O8 O 0.97107 0.26313 0.10837 1.00000
O9 O 0.70775 0.75084 0.57338 1.00000
O10 O 0.02139 0.26176 0.81646 1.00000
O11 O 0.97861 0.73824 0.18354 1.00000
O12 O 0.89568 0.63246 0.51526 1.00000
O13 O 0.73824 0.97861 0.31646 1.00000
O14 O 0.59018 0.46341 0.24296 1.00000
O15 O 0.24916 0.29225 0.07338 1.00000
O16 O 0.40982 0.53659 0.75704 1.00000
O17 O 0.75084 0.70775 0.92662 1.00000
O18 O 0.73687 0.02893 0.60837 1.00000
O19 O 0.26176 0.02139 0.68354 1.00000
O20 O 0.02893 0.73687 0.89163 1.00000
F1 F 0.03563 0.48659 0.86768 1.00000
F2 F 0.70064 0.34120 0.80229 1.00000
F3 F 0.29936 0.65880 0.19771 1.00000
F4 F 0.85344 0.35439 0.58411 1.00000
F5 F 0.64561 0.14656 0.08411 1.00000
F6 F 0.48659 0.03563 0.63232 1.00000
F7 F 0.65880 0.29936 0.30229 1.00000
F8 F 0.14656 0.64561 0.41589 1.00000
F9 F 0.96437 0.51341 0.13232 1.00000
F10 F 0.51341 0.96437 0.36768 1.00000
F11 F 0.34120 0.70064 0.69771 1.00000
F12 F 0.35439 0.85344 0.91589 1.00000
